TY  - CONF
AU  - Wasmer, Johannes
AU  - Mozumder, Rubel
AU  - Rüssmann, Philipp
AU  - Assent, Ira
AU  - Blügel, Stefan
TI  - Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators
PB  - RWTH Aachen University
M1  - FZJ-2023-05860
PY  - 2023
N1  - https://go.fzj.de/gf2023
AB  - We present a benchmark study of surrogate models for impurities embedded into crystalline solids. Using the Korringa-Kohn-Rostoker Green Function method [1], we have built databases of several thousand calculations of single impurities (monomers) embedded into different elemental crystals, as well as magnetic transition metal impurity dimers embedded in the topological insulator Bi2Te3. We predict the converged monomer impurity electron potential and the isotropic exchange interaction of the impurity dimer in the classical Heisenberg model. From these surrogates, we intend to build transferable models for larger systems in the future, which will accelerate the convergence of our DFT codes. The study compares various recent E(3)-equivariant models such as ACE and MACE [2] in terms of performance and reproducible end-to-end workflows.    [1] P. Rüßmann et al., npj Comput Mater 7, 13 (2021)    [2] I. Batatia et al., arXiv:2206.07697 (2022)
T2  - WE-Heraeus workshop on First-principles Green function formalisms
CY  - 4 Sep 2023 - 7 Sep 2023, Athens (Greece)
Y2  - 4 Sep 2023 - 7 Sep 2023
M2  - Athens, Greece
LB  - PUB:(DE-HGF)6
DO  - DOI:10.34734/FZJ-2023-05860
UR  - https://juser.fz-juelich.de/record/1020059
ER  -